(2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C19H21ClN4O3 — CID 118138801

IUPAC(2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(Cl)ccc1C/N=C(\N)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C19H21ClN4O3/c1-11-8-15(20)7-6-14(11)10-23-19(22)24-17(25)13-4-2-12(3-5-13)9-16(21)18(26)27/h2-8,16H,9-10,21H2,1H3,(H,26,27)(H3,22,23,24,25)/t16-/m0/s1
InChIKeyMSIUNAZGAINVJU-INIZCTEOSA-N
MW388.86 g/mol
LogP1.85
Rot. Bonds6

About (2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138801) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138801
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name(2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(Cl)ccc1C/N=C(\N)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C19H21ClN4O3/c1-11-8-15(20)7-6-14(11)10-23-19(22)24-17(25)13-4-2-12(3-5-13)9-16(21)18(26)27/h2-8,16H,9-10,21H2,1H3,(H,26,27)(H3,22,23,24,25)/t16-/m0/s1
InChIKeyMSIUNAZGAINVJU-INIZCTEOSA-N
XLogP1.85
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138500
2-amino-3-[4-[[N'-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138823
2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138580
(2S)-2-amino-3-[4-[[N'-[[4-(3-chlorophenoxy)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138669
2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138496
(2S)-2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138492
2-amino-3-[4-[[N'-[[2-(2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138838
(2S)-2-amino-3-[4-[[N'-[[2-(3-fluorophenyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138482
(2S)-2-amino-3-[4-[[N'-[[2-(4-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138734
(2S)-2-amino-3-[4-[[N'-[[2-(6-methoxy-2-methyl-3-pyridinyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138534
(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 127047046
2-amino-3-[4-[[N'-[[2-chloro-6-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138801) is (2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is Cc1cc(Cl)ccc1C/N=C(\N)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is MSIUNAZGAINVJU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-11-8-15(20)7-6-14(11)10-23-19(22)24-17(25)13-4-2-12(3-5-13)9-16(21)18(26)27/h2-8,16H,9-10,21H2,1H3,(H,26,27)(H3,22,23,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 388.86 g/mol, XLogP of 1.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).